ChemSpider 2D Image | (5S,5aS,7aR,13S,13aS,15aR)-7a,15a-Bis(methylsulfanyl)-7,15-dioxo-5,5a,7a,8,13,13a,15a,16-octahydro-7H,15H-bisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazine-5,13-diyl (3S,3'S)bis(3-hydroxyoctanoate) | C36H50N2O10S2

(5S,5aS,7aR,13S,13aS,15aR)-7a,15a-Bis(methylsulfanyl)-7,15-dioxo-5,5a,7a,8,13,13a,15a,16-octahydro-7H,15H-bisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazine-5,13-diyl (3S,3'S)bis(3-hydroxyoctanoate)

  • Molecular FormulaC36H50N2O10S2
  • Average mass734.920 Da
  • Monoisotopic mass734.290710 Da
  • ChemSpider ID40256644

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3S,3'S)Bis(3-hydroxyoctanoate) de (5S,5aS,7aR,13S,13aS,15aR)-7a,15a-bis(méthylsulfanyl)-7,15-dioxo-5,5a,7a,8,13,13a,15a,16-octahydro-7H,15H-bisoxépino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazine-5,13-di yle [French] [ACD/IUPAC Name]
(5S,5aS,7aR,13S,13aS,15aR)-7a,15a-Bis(methylsulfanyl)-7,15-dioxo-5,5a,7a,8,13,13a,15a,16-octahydro-7H,15H-bisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazin-5,13-diyl-(3S,3'S)bis(3-hydroxyoctanoat) [German] [ACD/IUPAC Name]
(5S,5aS,7aR,13S,13aS,15aR)-7a,15a-Bis(methylsulfanyl)-7,15-dioxo-5,5a,7a,8,13,13a,15a,16-octahydro-7H,15H-bisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazine-5,13-diyl (3S,3'S)bis(3-hydroxyoctanoate) [ACD/IUPAC Name]
Octanoic acid, 3-hydroxy-, (5S,5aS,7aR,13S,13aS,15aR)-5,5a,7a,8,13,13a,15a,16-octahydro-7a,15a-bis(methylthio)-7,15-dioxo-7H,15H-bisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazine-5,13-diyl ester, (3 S,3'S)- [ACD/Index Name]
Graphiumin C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 920.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.9±6.0 kJ/mol
Flash Point: 510.5±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 191.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 751.61
ACD/KOC (pH 5.5): 3983.25
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 751.61
ACD/KOC (pH 7.4): 3983.25
Polar Surface Area: 203 Å2
Polarizability: 76.1±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 544.3±5.0 cm3

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